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	hartrees
Energy at 0K	-628.384802
Energy at 298.15K	-628.393137
Nuclear repulsion energy	294.604204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3064	1.16
2	A	3080	3034	9.90
3	A	3077	3030	8.95
4	A	3065	3019	1.27
5	A	3044	2998	2.40
6	A	2990	2946	20.87
7	A	2988	2943	8.75
8	A	2985	2940	3.81
9	A	1761	1735	345.15
10	A	1437	1416	7.89
11	A	1429	1407	17.99
12	A	1414	1393	0.55
13	A	1400	1379	23.09
14	A	1383	1363	28.92
15	A	1355	1334	15.94
16	A	1314	1295	47.44
17	A	1244	1225	17.58
18	A	1213	1195	0.02
19	A	1130	1113	161.47
20	A	1070	1054	11.63
21	A	1005	990	0.01
22	A	984	970	5.99
23	A	969	955	1.77
24	A	924	910	15.60
25	A	770	758	7.14
26	A	702	691	0.86
27	A	647	637	56.37
28	A	502	494	0.66
29	A	437	431	3.18
30	A	375	370	2.10
31	A	305	300	1.15
32	A	262	258	0.03
33	A	163	160	1.20
34	A	145	143	0.24
35	A	97	95	0.74
36	A	47	46	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	2.362	-0.797	0.000
C2	1.390	-0.066	0.000
S3	-0.225	-0.813	-0.000
H4	0.976	1.852	-0.888
H5	2.538	1.711	-0.000
H6	0.977	1.852	0.888
C7	1.476	1.425	-0.000
H8	-1.211	1.208	0.893
H9	-1.211	1.208	-0.894
C10	-1.386	0.583	-0.000
H11	-2.982	-0.586	-0.891
H12	-3.526	0.860	0.000
H13	-2.982	-0.586	0.892
C14	-2.793	0.036	0.000

	O1	C2	S3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2157	2.5864	3.1181	2.5134	3.1178	2.3917	4.1925	4.1929	3.9931	5.4218	6.1156	5.4215	5.2210
C2	1.2157		1.7796	2.1534	2.1148	2.1534	1.4932	3.0307	3.0311	2.8506	4.4926	5.0020	4.4923	4.1840
S3	2.5864	1.7796		3.0554	3.7420	3.0559	2.8111	2.4199	2.4199	1.8158	2.9068	3.7005	2.9068	2.7046
H4	3.1181	2.1534	3.0554		1.8013	1.7751	1.1042	2.8933	2.2807	2.8247	4.6495	4.6949	4.9778	4.2772
H5	2.5134	2.1148	3.7420	1.8013		1.8013	1.0998	3.8864	3.8867	4.0824	6.0448	6.1228	6.0446	5.5875
H6	3.1178	2.1534	3.0559	1.7751	1.8013		1.1042	2.2809	2.8945	2.8254	4.9785	4.6954	4.6495	4.2777
C7	2.3917	1.4932	2.8111	1.1042	1.0998	1.1042		2.8395	2.8401	2.9828	4.9711	5.0332	4.9708	4.4888
H8	4.1925	3.0307	2.4199	2.8933	3.8864	2.2809	2.8395		1.7873	1.1043	3.0886	2.5054	2.5207	2.1620
H9	4.1929	3.0311	2.4199	2.2807	3.8867	2.8945	2.8401	1.7873		1.1043	2.5207	2.5054	3.0886	2.1619
C10	3.9931	2.8506	1.8158	2.8247	4.0824	2.8254	2.9828	1.1043	1.1043		2.1699	2.1576	2.1699	1.5096
H11	5.4218	4.4926	2.9068	4.6495	6.0448	4.9785	4.9711	3.0886	2.5207	2.1699		1.7828	1.7824	1.1028
H12	6.1156	5.0020	3.7005	4.6949	6.1228	4.6954	5.0332	2.5054	2.5054	2.1576	1.7828		1.7828	1.1027
H13	5.4215	4.4923	2.9068	4.9778	6.0446	4.6495	4.9708	2.5207	3.0886	2.1699	1.7824	1.7828		1.1028
C14	5.2210	4.1840	2.7046	4.2772	5.5875	4.2777	4.4888	2.1620	2.1619	1.5096	1.1028	1.1027	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	S3	118.200	O1	C2	C7	123.671
C2	S3	C10	104.901	C2	C7	H4	111.128
C2	C7	H5	108.336	C2	C7	H6	111.121
S3	C2	C7	118.129	S3	C10	H8	109.506
S3	C10	H9	109.506	S3	C10	C14	108.490
H4	C7	H5	109.628	H4	C7	H6	106.991
H5	C7	H6	109.624	H8	C10	H9	108.038
H8	C10	C14	110.644	H9	C10	C14	110.643
C10	C14	H11	111.372	C10	C14	H12	110.398
C10	C14	H13	111.372	H11	C14	H12	107.866
H11	C14	H13	107.816	H12	C14	H13	107.867

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)

using model chemistry: LSDA/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.340
2	C	0.129
3	S	0.246
4	H	0.205
5	H	0.225
6	H	0.205
7	C	-0.572
8	H	0.218
9	H	0.218
10	C	-0.300
11	H	0.210
12	H	0.199
13	H	0.210
14	C	-0.853

	x	y	z	Total
	-3.068	3.542	-0.000	4.686
CHELPG
AIM
ESP

	x	y	z
x	14.663	0.013	0.000
y	0.013	10.434	-0.000
z	0.000	-0.000	7.955

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H8OS (s-Ethyl thioacetate)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₄H₈OS (s-Ethyl thioacetate)